MO–LCAO–SCF computations are performed on propargyl alcohol and hydroxyacetonitrile to investigate potential energies and barriers to internal rotation for the two molecules. The computed total electronic energies are analyzed in terms of group functions and the origins of the barriers to the internal rotation are discussed.
G. L. Bendazzoli, F. Bernardi and P. Palmieri, J. Chem. Soc., Faraday Trans. 2, 1973, 69, 579 DOI: 10.1039/F29736900579
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